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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 481.3
BDBM19993
Purchase
Wt: 462.8
BDBM28802
Wt: 251.2
BDBM50396601
Wt: 385.4
BDBM50122619
Wt: 488.5
BDBM50177015

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 187 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50177015
PNG
(CHEMBL3814206)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(CO)c(n1)C(F)(F)F)c1ccc(CO)c(c1)S(C)(=O)=O
Show InChI InChI=1S/C21H27F3N4O4S/c1-13(2)17-10-27(16-5-4-14(11-29)18(8-16)33(3,31)32)6-7-28(17)20-25-9-15(12-30)19(26-20)21(22,23)24/h4-5,8-9,13,17,29-30H,6-7,10-12H2,1-3H3/t17-/m0/s1
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3n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting


J Med Chem 59: 3264-71 (2016)


Article DOI: 10.1021/acs.jmedchem.5b02029
BindingDB Entry DOI: 10.7270/Q2XP76V7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50177015
PNG
(CHEMBL3814206)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(CO)c(n1)C(F)(F)F)c1ccc(CO)c(c1)S(C)(=O)=O
Show InChI InChI=1S/C21H27F3N4O4S/c1-13(2)17-10-27(16-5-4-14(11-29)18(8-16)33(3,31)32)6-7-28(17)20-25-9-15(12-30)19(26-20)21(22,23)24/h4-5,8-9,13,17,29-30H,6-7,10-12H2,1-3H3/t17-/m0/s1
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3n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled T0901317 from LXRbeta LBD (unknown origin)


Bioorg Med Chem Lett 26: 5044-5050 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.089
BindingDB Entry DOI: 10.7270/Q28P62GC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM19993
PNG
(CHEMBL62136 | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydro...)
Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
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17n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled T0901317 from LXRbeta LBD (unknown origin)


Bioorg Med Chem Lett 26: 5044-5050 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.089
BindingDB Entry DOI: 10.7270/Q28P62GC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (human))
BDBM19993
PNG
(CHEMBL62136 | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydro...)
Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
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24n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled T0901317 from LXRalpha LBD (unknown origin)


Bioorg Med Chem Lett 26: 5044-5050 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.089
BindingDB Entry DOI: 10.7270/Q28P62GC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM19993
PNG
(CHEMBL62136 | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydro...)
Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
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51n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to RORc (unknown origin) by radioligand binding assay


J Med Chem 57: 5871-92 (2014)


Article DOI: 10.1021/jm401901d
BindingDB Entry DOI: 10.7270/Q2M0473Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (human))
BDBM50177015
PNG
(CHEMBL3814206)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(CO)c(n1)C(F)(F)F)c1ccc(CO)c(c1)S(C)(=O)=O
Show InChI InChI=1S/C21H27F3N4O4S/c1-13(2)17-10-27(16-5-4-14(11-29)18(8-16)33(3,31)32)6-7-28(17)20-25-9-15(12-30)19(26-20)21(22,23)24/h4-5,8-9,13,17,29-30H,6-7,10-12H2,1-3H3/t17-/m0/s1
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81n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]TO901317 from LXRalpha ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting


J Med Chem 59: 3264-71 (2016)


Article DOI: 10.1021/acs.jmedchem.5b02029
BindingDB Entry DOI: 10.7270/Q2XP76V7
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (human))
BDBM50177015
PNG
(CHEMBL3814206)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(CO)c(n1)C(F)(F)F)c1ccc(CO)c(c1)S(C)(=O)=O
Show InChI InChI=1S/C21H27F3N4O4S/c1-13(2)17-10-27(16-5-4-14(11-29)18(8-16)33(3,31)32)6-7-28(17)20-25-9-15(12-30)19(26-20)21(22,23)24/h4-5,8-9,13,17,29-30H,6-7,10-12H2,1-3H3/t17-/m0/s1
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81n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled T0901317 from LXRalpha LBD (unknown origin)


Bioorg Med Chem Lett 26: 5044-5050 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.089
BindingDB Entry DOI: 10.7270/Q28P62GC
More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens)
BDBM19993
PNG
(CHEMBL62136 | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydro...)
Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
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132n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to RORa (unknown origin) by radioligand binding assay


J Med Chem 57: 5871-92 (2014)


Article DOI: 10.1021/jm401901d
BindingDB Entry DOI: 10.7270/Q2M0473Z
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (human))
BDBM19993
PNG
(CHEMBL62136 | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydro...)
Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
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n/an/a 9n/an/an/an/an/an/a



Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]T0901317 from human recombinant LXRalpha LBD


Bioorg Med Chem Lett 20: 526-30 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.099
BindingDB Entry DOI: 10.7270/Q2HT2PDZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM19993
PNG
(CHEMBL62136 | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydro...)
Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
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n/an/a 9n/an/an/an/an/an/a



Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant LXRbeta ligand binding domain


J Med Chem 53: 3296-304 (2010)


Article DOI: 10.1021/jm100034x
BindingDB Entry DOI: 10.7270/Q29W0FN8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM19993
PNG
(CHEMBL62136 | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydro...)
Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
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n/an/a 9n/an/an/an/an/an/a



Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]T0901317 from LXRbeta ligand binding domain


Bioorg Med Chem Lett 20: 2903-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.031
BindingDB Entry DOI: 10.7270/Q2TD9XJZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM19993
PNG
(CHEMBL62136 | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydro...)
Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
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n/an/a 9n/an/an/an/an/an/a



Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]TO901317 from human recombinant LXRbeta expressed in Escherichia coli by flashplate method


Bioorg Med Chem Lett 20: 689-93 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.062
BindingDB Entry DOI: 10.7270/Q2W66KV8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM19993
PNG
(CHEMBL62136 | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydro...)
Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
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n/an/a 9n/an/an/an/an/an/a



Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity at human LXRbeta


Bioorg Med Chem Lett 18: 54-9 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.013
BindingDB Entry DOI: 10.7270/Q2N879JT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Liver X Receptor beta (LXR-beta)


(Homo sapiens (human))
BDBM19993
PNG
(CHEMBL62136 | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydro...)
Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
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n/an/a 9n/a 16n/an/a7.44



Wyeth Research



Assay Description
Binding reaction was initiated by adding a dilution series of test compound in tracer solution to LXRbeta coated flash plates. Each concentration of ...


Bioorg Med Chem 17: 8086-92 (2009)


Article DOI: 10.1016/j.bmc.2009.10.001
BindingDB Entry DOI: 10.7270/Q2VH5M54
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Liver X Receptor beta (LXR-beta)


(Homo sapiens (human))
BDBM19993
PNG
(CHEMBL62136 | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydro...)
Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
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n/an/a 9n/a 170n/an/a7.44



Wyeth Research



Assay Description
Binding reaction was initiated by adding a dilution series of test compound in tracer solution to LXR-coated flash plates. Each concentration of test...


J Med Chem 51: 7161-8 (2008)


Article DOI: 10.1021/jm800799q
BindingDB Entry DOI: 10.7270/Q2XW4H4G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (human))
BDBM19993
PNG
(CHEMBL62136 | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydro...)
Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
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n/an/a 9n/an/an/an/an/an/a



Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]T0901317 from human recombinant LXRalpha LBD


Bioorg Med Chem Lett 20: 521-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.098
BindingDB Entry DOI: 10.7270/Q27D2W3S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (human))
BDBM19993
PNG
(CHEMBL62136 | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydro...)
Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
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n/an/a 9n/an/an/an/an/an/a



Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]T0901317 from human recombinant LXRalpha-LBD


Bioorg Med Chem Lett 20: 209-12 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.132
BindingDB Entry DOI: 10.7270/Q2KW5G4B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Liver X Receptor alpha (LXR-alpha)


(Homo sapiens (human))
BDBM19993
PNG
(CHEMBL62136 | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydro...)
Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
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n/an/a 10n/an/an/an/a7.44



Wyeth Research



Assay Description
Binding reaction was initiated by adding a dilution series of test compound in tracer solution to LXR-coated flash plates. Each concentration of test...


J Med Chem 49: 6151-4 (2006)


Article DOI: 10.1021/jm0609566
BindingDB Entry DOI: 10.7270/Q20863KH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Liver X Receptor beta (LXR-beta)


(Homo sapiens (human))
BDBM19993
PNG
(CHEMBL62136 | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydro...)
Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
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n/an/a 10n/a 16n/an/a7.44



Wyeth Research



Assay Description
Binding reaction was initiated by adding a dilution series of test compound in tracer solution to LXR-coated flash plates. Each concentration of test...


J Med Chem 49: 6151-4 (2006)


Article DOI: 10.1021/jm0609566
BindingDB Entry DOI: 10.7270/Q20863KH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Liver X Receptor alpha (LXR-alpha)


(Homo sapiens (human))
BDBM19993
PNG
(CHEMBL62136 | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydro...)
Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
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n/an/a 13n/an/an/an/an/an/a



Wyeth Research



Assay Description
Binding reaction was initiated by adding a dilution series of test compound in tracer solution to LXRalpha coated flash plates. Each concentration of...


Bioorg Med Chem 17: 8086-92 (2009)


Article DOI: 10.1016/j.bmc.2009.10.001
BindingDB Entry DOI: 10.7270/Q2VH5M54
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM19993
PNG
(CHEMBL62136 | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydro...)
Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
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n/an/a 13n/an/an/an/an/an/a



Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]T0901317 from human recombinant LXRbeta LBD


Bioorg Med Chem Lett 20: 521-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.098
BindingDB Entry DOI: 10.7270/Q27D2W3S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (human))
BDBM19993
PNG
(CHEMBL62136 | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydro...)
Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
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n/an/a 13n/an/an/an/an/an/a



Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]T0901317 from LXRalpha ligand binding domain


Bioorg Med Chem Lett 20: 2903-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.031
BindingDB Entry DOI: 10.7270/Q2TD9XJZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM19993
PNG
(CHEMBL62136 | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydro...)
Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
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n/an/a 13n/an/an/an/an/an/a



Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]T0901317 from human recombinant LXRbeta LBD


Bioorg Med Chem Lett 20: 526-30 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.099
BindingDB Entry DOI: 10.7270/Q2HT2PDZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Liver X Receptor alpha (LXR-alpha)


(Homo sapiens (human))
BDBM19993
PNG
(CHEMBL62136 | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydro...)
Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
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n/an/a 13n/a 140n/an/an/an/a



Wyeth Research



Assay Description
Binding reaction was initiated by adding a dilution series of test compound in tracer solution to LXR-coated flash plates. Each concentration of test...


J Med Chem 51: 7161-8 (2008)


Article DOI: 10.1021/jm800799q
BindingDB Entry DOI: 10.7270/Q2XW4H4G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (human))
BDBM19993
PNG
(CHEMBL62136 | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydro...)
Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
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n/an/a 13n/an/an/an/an/an/a



Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity at human LXRalpha


Bioorg Med Chem Lett 18: 54-9 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.013
BindingDB Entry DOI: 10.7270/Q2N879JT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (human))
BDBM19993
PNG
(CHEMBL62136 | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydro...)
Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
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n/an/a 13n/an/an/an/an/an/a



Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]TO901317 from human recombinant LXRalpha expressed in Escherichia coli by flashplate method


Bioorg Med Chem Lett 20: 689-93 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.062
BindingDB Entry DOI: 10.7270/Q2W66KV8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (human))
BDBM19993
PNG
(CHEMBL62136 | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydro...)
Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
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n/an/a 13n/an/an/an/an/an/a



Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]T0901317 from human LXRalpha ligand binding domain


J Med Chem 53: 3296-304 (2010)


Article DOI: 10.1021/jm100034x
BindingDB Entry DOI: 10.7270/Q29W0FN8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM19993
PNG
(CHEMBL62136 | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydro...)
Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
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n/an/a 13n/an/an/an/an/an/a



Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]T0901317 from human recombinant LXRbeta-LBD


Bioorg Med Chem Lett 20: 209-12 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.132
BindingDB Entry DOI: 10.7270/Q2KW5G4B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM19993
PNG
(CHEMBL62136 | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydro...)
Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
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n/an/a 20n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [N-methyl-3H]T1317 from human biotinylated LXRbeta LBD after 3 hrs by LEAD seeker binding assay


J Med Chem 53: 3412-6 (2010)


Article DOI: 10.1021/jm901797p
BindingDB Entry DOI: 10.7270/Q2NP25P6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (human))
BDBM19993
PNG
(CHEMBL62136 | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydro...)
Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
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n/an/a 30n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to LXRalpha by radioligand displacement assay


Bioorg Med Chem Lett 16: 5231-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.081
BindingDB Entry DOI: 10.7270/Q2HD7V80
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM19993
PNG
(CHEMBL62136 | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydro...)
Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
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n/an/a 30n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRbeta ligand binding domain


J Med Chem 51: 5758-65 (2008)


Article DOI: 10.1021/jm800612u
BindingDB Entry DOI: 10.7270/Q28052FN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM19993
PNG
(CHEMBL62136 | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydro...)
Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
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n/an/a 40n/a 13n/an/a8.022



University of North Carolina at Chapel Hill



Assay Description
Polylysine YiO imaging beads (Amersham, GE Healthcare) were coated with histidine-tagged WT PXR LBD. Nonspecific binding sites were blocked with BSA....


Bioorg Med Chem 15: 2156-66 (2007)


Article DOI: 10.1016/j.bmc.2006.12.026
BindingDB Entry DOI: 10.7270/Q2PG1Q15
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM19993
PNG
(CHEMBL62136 | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydro...)
Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
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n/an/a 60n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial express...


Bioorg Med Chem Lett 23: 6604-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.054
BindingDB Entry DOI: 10.7270/Q2474CBT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM19993
PNG
(CHEMBL62136 | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydro...)
Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
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n/an/a 60n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to RORgamma (unknown origin)


J Med Chem 57: 5871-92 (2014)


Article DOI: 10.1021/jm401901d
BindingDB Entry DOI: 10.7270/Q2M0473Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM19993
PNG
(CHEMBL62136 | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydro...)
Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
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n/an/a 70n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to LXRbeta by radioligand displacement assay


Bioorg Med Chem Lett 16: 5231-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.081
BindingDB Entry DOI: 10.7270/Q2HD7V80
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (human))
BDBM19993
PNG
(CHEMBL62136 | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydro...)
Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
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n/an/a 75n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRalpha ligand binding domain


J Med Chem 51: 5758-65 (2008)


Article DOI: 10.1021/jm800612u
BindingDB Entry DOI: 10.7270/Q28052FN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM28802
PNG
(2-{[(5-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-...)
Show SMILES COC(=O)N(CC(O)=O)Cc1cc(OCc2nc(oc2C)-c2ccc(Cl)cc2)ccc1F
Show InChI InChI=1S/C22H20ClFN2O6/c1-13-19(25-21(32-13)14-3-5-16(23)6-4-14)12-31-17-7-8-18(24)15(9-17)10-26(11-20(27)28)22(29)30-2/h3-9H,10-12H2,1-2H3,(H,27,28)
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n/an/a 97n/a 4n/an/a8.022



Bristol-Myers Squibb Company



Assay Description
For hPPAR alpha, percentage inhibition was calculated relative to unlabeled GW2331, which was used as the active site-specific competitive binder. Fl...


J Pharmacol Exp Ther 327: 716-26 (2008)


Article DOI: 10.1124/jpet.108.143271
BindingDB Entry DOI: 10.7270/Q2VD6WT9
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM28802
PNG
(2-{[(5-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-...)
Show SMILES COC(=O)N(CC(O)=O)Cc1cc(OCc2nc(oc2C)-c2ccc(Cl)cc2)ccc1F
Show InChI InChI=1S/C22H20ClFN2O6/c1-13-19(25-21(32-13)14-3-5-16(23)6-4-14)12-31-17-7-8-18(24)15(9-17)10-26(11-20(27)28)22(29)30-2/h3-9H,10-12H2,1-2H3,(H,27,28)
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n/an/a 97n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity to human GST-tagged PPAR-alpha LBD expressed in Escherichia coli BL21 (DE3) PlysS after 30 mins in presence of fluorescein ligand FL...


ACS Med Chem Lett 7: 590-4 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00033
BindingDB Entry DOI: 10.7270/Q2CR5W99
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (human))
BDBM19993
PNG
(CHEMBL62136 | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydro...)
Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
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n/an/a 100n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from LXRalpa by scintillation proximity assa...


Bioorg Med Chem Lett 22: 2407-10 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.028
BindingDB Entry DOI: 10.7270/Q2M61M77
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM19993
PNG
(CHEMBL62136 | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydro...)
Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
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n/an/a 100n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from LXRbeta by scintillation proximity assa...


Bioorg Med Chem Lett 22: 2407-10 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.028
BindingDB Entry DOI: 10.7270/Q2M61M77
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM19993
PNG
(CHEMBL62136 | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydro...)
Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
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n/an/a 204n/an/an/an/an/an/a



Biogen

Curated by ChEMBL


Assay Description
Inverse agonist activity at recombinant human GST-tagged ROR-gamma receptor ligand binding domain assessed as inhibition of receptor and co-activator...


Bioorg Med Chem Lett 26: 2459-63 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.109
BindingDB Entry DOI: 10.7270/Q2QC05DC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM19993
PNG
(CHEMBL62136 | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydro...)
Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
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n/an/a 316n/an/an/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inverse agonist activity at human recombinant N-terminally 6xHis-tagged RORgamma ligand binding domain (unknown origin) expressed in Escherichia coli...


Bioorg Med Chem Lett 24: 5265-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.053
BindingDB Entry DOI: 10.7270/Q2S46TKZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM19993
PNG
(CHEMBL62136 | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydro...)
Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
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n/an/a 501n/an/an/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORgammaT (unknown origin) by M1H assay


Bioorg Med Chem Lett 24: 5265-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.053
BindingDB Entry DOI: 10.7270/Q2S46TKZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM19993
PNG
(CHEMBL62136 | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydro...)
Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
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n/an/a 540n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at Gal4-fused RORgamma (unknown origin) expressed in 293T cells after 24 hrs by luciferase reporter gene assay


Eur J Med Chem 78: 431-41 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.065
BindingDB Entry DOI: 10.7270/Q2W66N9X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50177015
PNG
(CHEMBL3814206)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(CO)c(n1)C(F)(F)F)c1ccc(CO)c(c1)S(C)(=O)=O
Show InChI InChI=1S/C21H27F3N4O4S/c1-13(2)17-10-27(16-5-4-14(11-29)18(8-16)33(3,31)32)6-7-28(17)20-25-9-15(12-30)19(26-20)21(22,23)24/h4-5,8-9,13,17,29-30H,6-7,10-12H2,1-3H3/t17-/m0/s1
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n/an/a 608n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


Bioorg Med Chem Lett 26: 5044-5050 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.089
BindingDB Entry DOI: 10.7270/Q28P62GC
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50177015
PNG
(CHEMBL3814206)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(CO)c(n1)C(F)(F)F)c1ccc(CO)c(c1)S(C)(=O)=O
Show InChI InChI=1S/C21H27F3N4O4S/c1-13(2)17-10-27(16-5-4-14(11-29)18(8-16)33(3,31)32)6-7-28(17)20-25-9-15(12-30)19(26-20)21(22,23)24/h4-5,8-9,13,17,29-30H,6-7,10-12H2,1-3H3/t17-/m0/s1
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n/an/a 610n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2C9 (unknown origin)


J Med Chem 59: 3264-71 (2016)


Article DOI: 10.1021/acs.jmedchem.5b02029
BindingDB Entry DOI: 10.7270/Q2XP76V7
More data for this
Ligand-Target Pair
Liver X receptor


(Homo sapiens (Human)-Homo sapiens (human))
BDBM50122619
PNG
(CHEMBL3623107)
Show SMILES COc1ccc(\C=C\c2ccccc2N2C(=O)c3ccccc3C2=O)cc1OC
Show InChI InChI=1S/C24H19NO4/c1-28-21-14-12-16(15-22(21)29-2)11-13-17-7-3-6-10-20(17)25-23(26)18-8-4-5-9-19(18)24(25)27/h3-15H,1-2H3/b13-11+
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n/an/a 1.50E+3n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Transrepression activity of LXR in human THP1 cells assessed as inhibition of LPS-induced IL-6 level after 18 hrs by ELISA


ACS Med Chem Lett 6: 902-7 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00170
BindingDB Entry DOI: 10.7270/Q2VM4F2C
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM19993
PNG
(CHEMBL62136 | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydro...)
Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
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n/an/a 1.70E+3n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of RORc (unknown origin) assessed as inhibition of coactivator recruitment by GAL4-nuclear receptor LBD assay


J Med Chem 57: 5871-92 (2014)


Article DOI: 10.1021/jm401901d
BindingDB Entry DOI: 10.7270/Q2M0473Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Liver X receptor


(Homo sapiens (Human)-Homo sapiens (human))
BDBM50396601
PNG
(CHEMBL2171902)
Show SMILES CN1c2ccc(O)cc2C(=C)c2ccccc2C1=O
Show InChI InChI=1S/C16H13NO2/c1-10-12-5-3-4-6-13(12)16(19)17(2)15-8-7-11(18)9-14(10)15/h3-9,18H,1H2,2H3
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n/an/a 1.70E+3n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Transrepression activity of LXR in human THP1 cells assessed as inhibition of LPS-induced IL-6 level after 18 hrs by ELISA


ACS Med Chem Lett 6: 902-7 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00170
BindingDB Entry DOI: 10.7270/Q2VM4F2C
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50122619
PNG
(CHEMBL3623107)
Show SMILES COc1ccc(\C=C\c2ccccc2N2C(=O)c3ccccc3C2=O)cc1OC
Show InChI InChI=1S/C24H19NO4/c1-28-21-14-12-16(15-22(21)29-2)11-13-17-7-3-6-10-20(17)25-23(26)18-8-4-5-9-19(18)24(25)27/h3-15H,1-2H3/b13-11+
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n/an/a 1.80E+3n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Binding affinity to LXR-beta ligand binding domain (unknown origin) by TR-FRET assay in presence of 0.1 uM agonist N-(4-(1,1,1,3,3,3-hexafluoro-2-hyd...


ACS Med Chem Lett 6: 902-7 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00170
BindingDB Entry DOI: 10.7270/Q2VM4F2C
More data for this
Ligand-Target Pair
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